tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C18H26N2O3 — CID 58495046

IUPACtert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCN1CCOc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-7-5-13-11-15-16(12-14(13)6-8-20)22-10-9-19(15)4/h11-12H,5-10H2,1-4H3
InChIKeyWICZXYIGLAPMEP-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.85
Rot. Bonds

About tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58495046) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58495046
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCN1CCOc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-7-5-13-11-15-16(12-14(13)6-8-20)22-10-9-19(15)4/h11-12H,5-10H2,1-4H3
InChIKeyWICZXYIGLAPMEP-UHFFFAOYSA-N
XLogP2.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
tert-butyl 4-(3-fluoropropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494863
tert-butyl 4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667135
8-O-tert-butyl 4-O-[2-(4-fluorophenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58494687
8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58495336
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666985
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 2-methyl-4-propan-2-yl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982309
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 58495046) is tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is CN1CCOc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is WICZXYIGLAPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(21)20-7-5-13-11-15-16(12-14(13)6-8-20)22-10-9-19(15)4/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).